ethyl (E)-3-[4-[(2,4-dioxo-1-propylpyrido[2,3-d]pyrimidine-6-carbonyl)amino]phenyl]prop-2-enoate

C22H22N4O5 — CID 46552567

IUPACethyl (E)-3-[4-[(2,4-dioxo-1-propylpyrido[2,3-d]pyrimidine-6-carbonyl)amino]phenyl]prop-2-enoate
SMILESCCCn1c(=O)[nH]c(=O)c2cc(C(=O)Nc3ccc(/C=C/C(=O)OCC)cc3)cnc21
InChIInChI=1S/C22H22N4O5/c1-3-11-26-19-17(21(29)25-22(26)30)12-15(13-23-19)20(28)24-16-8-5-14(6-9-16)7-10-18(27)31-4-2/h5-10,12-13H,3-4,11H2,1-2H3,(H,24,28)(H,25,29,30)/b10-7+
InChIKeyCGOASFHTAFDRRU-JXMROGBWSA-N
MW422.44 g/mol
LogP2.32
Rot. Bonds7

About ethyl (E)-3-[4-[(2,4-dioxo-1-propylpyrido[2,3-d]pyrimidine-6-carbonyl)amino]phenyl]prop-2-enoate

ethyl (E)-3-[4-[(2,4-dioxo-1-propylpyrido[2,3-d]pyrimidine-6-carbonyl)amino]phenyl]prop-2-enoate (PubChem CID 46552567) has the molecular formula C22H22N4O5 and a molecular weight of 422.44 g/mol. Its IUPAC name is ethyl (E)-3-[4-[(2,4-dioxo-1-propylpyrido[2,3-d]pyrimidine-6-carbonyl)amino]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-[(2,4-dioxo-1-propylpyrido[2,3-d]pyrimidine-6-carbonyl)amino]phenyl]prop-2-enoate
PubChem CID46552567
Molecular FormulaC22H22N4O5
Molecular Weight422.44 g/mol
Exact Mass422.16
IUPAC Nameethyl (E)-3-[4-[(2,4-dioxo-1-propylpyrido[2,3-d]pyrimidine-6-carbonyl)amino]phenyl]prop-2-enoate
SMILESCCCn1c(=O)[nH]c(=O)c2cc(C(=O)Nc3ccc(/C=C/C(=O)OCC)cc3)cnc21
InChIInChI=1S/C22H22N4O5/c1-3-11-26-19-17(21(29)25-22(26)30)12-15(13-23-19)20(28)24-16-8-5-14(6-9-16)7-10-18(27)31-4-2/h5-10,12-13H,3-4,11H2,1-2H3,(H,24,28)(H,25,29,30)/b10-7+
InChIKeyCGOASFHTAFDRRU-JXMROGBWSA-N
XLogP2.32
TPSA123.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (E)-3-[4-[(2,4-dioxo-1-propylpyrido[2,3-d]pyrimidine-6-carbonyl)amino]phenyl]prop-2-enoate with MolForge

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Related Compounds

N-[4-(2-methoxyphenoxy)phenyl]-2,4-dioxo-1-propylpyrido[2,3-d]pyrimidine-6-carboxamide
CID 46552519
N-(4-acetamido-3-chlorophenyl)-2,4-dioxo-1-propylpyrido[2,3-d]pyrimidine-6-carboxamide
CID 46553052
2,4-dioxo-1-propyl-N-[3-(trifluoromethoxy)phenyl]pyrido[2,3-d]pyrimidine-6-carboxamide
CID 46553706
N-(3-chloro-2-methylphenyl)-2,4-dioxo-1-propylpyrido[2,3-d]pyrimidine-6-carboxamide
CID 36709707
N-(2-methylbutan-2-yl)-2,4-dioxo-1-propylpyrido[2,3-d]pyrimidine-6-carboxamide
CID 46554711
N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-2,4-dioxo-1-propylpyrido[2,3-d]pyrimidine-6-carboxamide
CID 55537193
2,4-dioxo-N-(2-piperidin-1-yl-3-pyridinyl)-1-propylpyrido[2,3-d]pyrimidine-6-carboxamide
CID 55980838
2,4-dioxo-N-[(6-propan-2-yloxy-3-pyridinyl)methyl]-1-propylpyrido[2,3-d]pyrimidine-6-carboxamide
CID 55963391
(5-chloro-1-methylimidazol-2-yl)methyl 2,4-dioxo-1-propylpyrido[2,3-d]pyrimidine-6-carboxylate
CID 87044438
N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2,4-dioxo-1-propylpyrido[2,3-d]pyrimidine-6-carboxamide
CID 46553686
2,4-dioxo-1-propyl-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]pyrido[2,3-d]pyrimidine-6-carboxamide
CID 55970852
N-(1-cyclopropylpiperidin-4-yl)-2,4-dioxo-1-propylpyrido[2,3-d]pyrimidine-6-carboxamide
CID 46553241

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-[(2,4-dioxo-1-propylpyrido[2,3-d]pyrimidine-6-carbonyl)amino]phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-[(2,4-dioxo-1-propylpyrido[2,3-d]pyrimidine-6-carbonyl)amino]phenyl]prop-2-enoate (CID 46552567) is ethyl (E)-3-[4-[(2,4-dioxo-1-propylpyrido[2,3-d]pyrimidine-6-carbonyl)amino]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-[(2,4-dioxo-1-propylpyrido[2,3-d]pyrimidine-6-carbonyl)amino]phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-[(2,4-dioxo-1-propylpyrido[2,3-d]pyrimidine-6-carbonyl)amino]phenyl]prop-2-enoate is CCCn1c(=O)[nH]c(=O)c2cc(C(=O)Nc3ccc(/C=C/C(=O)OCC)cc3)cnc21.
What is the InChIKey of ethyl (E)-3-[4-[(2,4-dioxo-1-propylpyrido[2,3-d]pyrimidine-6-carbonyl)amino]phenyl]prop-2-enoate?
The InChIKey is CGOASFHTAFDRRU-JXMROGBWSA-N. The full InChI is InChI=1S/C22H22N4O5/c1-3-11-26-19-17(21(29)25-22(26)30)12-15(13-23-19)20(28)24-16-8-5-14(6-9-16)7-10-18(27)31-4-2/h5-10,12-13H,3-4,11H2,1-2H3,(H,24,28)(H,25,29,30)/b10-7+.
What are the key properties of ethyl (E)-3-[4-[(2,4-dioxo-1-propylpyrido[2,3-d]pyrimidine-6-carbonyl)amino]phenyl]prop-2-enoate?
ethyl (E)-3-[4-[(2,4-dioxo-1-propylpyrido[2,3-d]pyrimidine-6-carbonyl)amino]phenyl]prop-2-enoate has a molecular weight of 422.44 g/mol, XLogP of 2.32, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-[(2,4-dioxo-1-propylpyrido[2,3-d]pyrimidine-6-carbonyl)amino]phenyl]prop-2-enoate is sourced from PubChem (CID 46552567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).